(5S)-2-[7-(4-fluorophenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

C34H35FN10O2 — CID 157479615

IUPAC(5S)-2-[7-(4-fluorophenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCn1cnc(-c2ccc(N3CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7c(n6)C(c6ccc(F)cc6)=NC7)C5=O)C4)CC3)nc2)n1
InChIInChI=1S/C34H35FN10O2/c1-41-22-38-32(40-41)25-5-8-27(36-19-25)43-14-16-44(17-15-43)29(46)20-42-12-10-34(21-42)11-13-45(33(34)47)28-9-4-24-18-37-30(31(24)39-28)23-2-6-26(35)7-3-23/h2-9,19,22H,10-18,20-21H2,1H3/t34-/m0/s1
InChIKeyBVZYDQJCHTXXLA-UMSFTDKQSA-N
MW634.72 g/mol
LogP2.54
Rot. Bonds6

About (5S)-2-[7-(4-fluorophenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-2-[7-(4-fluorophenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 157479615) has the molecular formula C34H35FN10O2 and a molecular weight of 634.72 g/mol. Its IUPAC name is (5S)-2-[7-(4-fluorophenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-2-[7-(4-fluorophenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID157479615
Molecular FormulaC34H35FN10O2
Molecular Weight634.72 g/mol
Exact Mass634.29
IUPAC Name(5S)-2-[7-(4-fluorophenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCn1cnc(-c2ccc(N3CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7c(n6)C(c6ccc(F)cc6)=NC7)C5=O)C4)CC3)nc2)n1
InChIInChI=1S/C34H35FN10O2/c1-41-22-38-32(40-41)25-5-8-27(36-19-25)43-14-16-44(17-15-43)29(46)20-42-12-10-34(21-42)11-13-45(33(34)47)28-9-4-24-18-37-30(31(24)39-28)23-2-6-26(35)7-3-23/h2-9,19,22H,10-18,20-21H2,1H3/t34-/m0/s1
InChIKeyBVZYDQJCHTXXLA-UMSFTDKQSA-N
XLogP2.54
TPSA115.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.72
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (5S)-2-[7-(4-fluorophenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[7-(4-fluorophenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-2-[7-(4-fluorophenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 157479615) is (5S)-2-[7-(4-fluorophenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-2-[7-(4-fluorophenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-2-[7-(4-fluorophenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is Cn1cnc(-c2ccc(N3CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7c(n6)C(c6ccc(F)cc6)=NC7)C5=O)C4)CC3)nc2)n1.
What is the InChIKey of (5S)-2-[7-(4-fluorophenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is BVZYDQJCHTXXLA-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H35FN10O2/c1-41-22-38-32(40-41)25-5-8-27(36-19-25)43-14-16-44(17-15-43)29(46)20-42-12-10-34(21-42)11-13-45(33(34)47)28-9-4-24-18-37-30(31(24)39-28)23-2-6-26(35)7-3-23/h2-9,19,22H,10-18,20-21H2,1H3/t34-/m0/s1.
What are the key properties of (5S)-2-[7-(4-fluorophenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-2-[7-(4-fluorophenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 634.72 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[7-(4-fluorophenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 157479615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).